N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

C29H32F3N9O — CID 25053899

IUPACN-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCNc1cc(-c2cn(C)nc2Nc2cc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C29H32F3N9O/c1-18-5-6-21(14-24(18)37-27-23(16-40(4)38-27)25-15-26(33-2)35-17-34-25)36-28(42)19-11-20(29(30,31)32)13-22(12-19)41-9-7-39(3)8-10-41/h5-6,11-17H,7-10H2,1-4H3,(H,36,42)(H,37,38)(H,33,34,35)
InChIKeyKQZARGRFSZODQH-UHFFFAOYSA-N
MW579.63 g/mol
LogP4.99
Rot. Bonds7

About N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 25053899) has the molecular formula C29H32F3N9O and a molecular weight of 579.63 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID25053899
Molecular FormulaC29H32F3N9O
Molecular Weight579.63 g/mol
Exact Mass579.27
IUPAC NameN-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCNc1cc(-c2cn(C)nc2Nc2cc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C29H32F3N9O/c1-18-5-6-21(14-24(18)37-27-23(16-40(4)38-27)25-15-26(33-2)35-17-34-25)36-28(42)19-11-20(29(30,31)32)13-22(12-19)41-9-7-39(3)8-10-41/h5-6,11-17H,7-10H2,1-4H3,(H,36,42)(H,37,38)(H,33,34,35)
InChIKeyKQZARGRFSZODQH-UHFFFAOYSA-N
XLogP4.99
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (CID 25053899) is N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is CNc1cc(-c2cn(C)nc2Nc2cc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is KQZARGRFSZODQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O/c1-18-5-6-21(14-24(18)37-27-23(16-40(4)38-27)25-15-26(33-2)35-17-34-25)36-28(42)19-11-20(29(30,31)32)13-22(12-19)41-9-7-39(3)8-10-41/h5-6,11-17H,7-10H2,1-4H3,(H,36,42)(H,37,38)(H,33,34,35).
What are the key properties of N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 579.63 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25053899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).